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{
"id": "mp-1080169",
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.697399 -2.939981 0.000000\n1.697399 2.939981 0.000000\n0.000000 0.000000 38.817355\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330328 Te\n0.000000 0.000000 0.705780 Te\n0.000000 0.000000 0.233273 Te\n0.000000 0.000000 0.609280 Te\n0.000000 0.000000 0.093894 Mo\n0.333333 0.666667 0.657551 Mo\n0.000000 0.000000 0.469682 W\n0.333333 0.666667 0.281799 W\n0.333333 0.666667 0.051448 Se\n0.333333 0.666667 0.136390 Se\n0.333333 0.666667 0.430890 S\n0.333333 0.666667 0.508432 S\n",
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{
"id": "mp-758291",
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"structure_string": "Li6 Sn6 P8 O32\n1.0\n12.388922 0.000000 0.000000\n0.000000 6.456935 0.000000\n0.000000 2.094295 8.695392\nLi Sn P O\n6 6 8 32\ndirect\n0.577443 0.653709 0.090351 Li\n0.900977 0.160476 0.083465 Li\n0.212543 0.120820 0.342351 Li\n0.712543 0.879180 0.657649 Li\n0.077443 0.346291 0.909649 Li\n0.400977 0.839524 0.916535 Li\n0.929292 0.602461 0.264617 Sn\n0.585061 0.088040 0.282332 Sn\n0.312230 0.635708 0.322133 Sn\n0.812230 0.364292 0.677867 Sn\n0.429292 0.397539 0.735383 Sn\n0.085061 0.911960 0.717668 Sn\n0.367745 0.360659 0.088254 P\n0.125020 0.882143 0.079597 P\n0.597427 0.548664 0.415670 P\n0.908731 0.054032 0.401994 P\n0.097427 0.451336 0.584330 P\n0.408731 0.945968 0.598006 P\n0.867745 0.639341 0.911746 P\n0.625020 0.117857 0.920403 P\n0.429505 0.571330 0.069611 O\n0.828864 0.668481 0.074502 O\n0.050069 0.073125 0.051229 O\n0.683305 0.145893 0.069127 O\n0.064458 0.662176 0.141843 O\n0.266571 0.369232 0.188174 O\n0.438726 0.164092 0.164711 O\n0.623961 0.398593 0.306529 O\n0.908847 0.279088 0.279720 O\n0.209628 0.899695 0.204664 O\n0.883646 0.900959 0.290057 O\n0.568757 0.755029 0.291443 O\n0.192131 0.417083 0.483701 O\n0.494714 0.464792 0.513834 O\n0.317338 0.954425 0.483798 O\n0.994714 0.535208 0.486166 O\n0.023010 0.011409 0.470829 O\n0.692131 0.582917 0.516299 O\n0.523010 0.988591 0.529171 O\n0.817338 0.045575 0.516202 O\n0.408847 0.720912 0.720280 O\n0.123961 0.601407 0.693471 O\n0.766571 0.630768 0.811826 O\n0.068757 0.244971 0.708557 O\n0.383646 0.099041 0.709943 O\n0.564458 0.337824 0.858157 O\n0.709628 0.100305 0.795336 O\n0.938726 0.835908 0.835289 O\n0.328864 0.331519 0.925498 O\n0.929505 0.428670 0.930389 O\n0.183305 0.854107 0.930873 O\n0.550069 0.926875 0.948771 O\n",
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"elements": [
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"volume": 695.5832229539557,
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"formula_full": "Li6 Sn6 P8 O32",
"formula_reduced": "Li3Sn3(PO4)4",
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"spacegroup": 4
},
{
"id": "mp-1079538",
"created_at": "2022-09-04T14:40:19.677432Z",
"structure_string": "V2 H2 O5\n1.0\n-0.000133 3.059656 0.000002\n0.359886 -0.000016 5.008168\n5.900309 -1.530072 -0.476782\nV H O\n2 2 5\ndirect\n0.854099 0.606142 0.708061 V\n0.145901 0.393858 0.291939 V\n0.645618 0.947227 0.291224 H\n0.354382 0.052773 0.708776 H\n0.000000 0.500000 0.000000 O\n0.687360 0.639589 0.374798 O\n0.312641 0.360411 0.625202 O\n0.366900 0.853726 0.733746 O\n0.633100 0.146273 0.266254 O\n",
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"O"
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"formula_full": "V2 H2 O5",
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"spacegroup": 12
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{
"id": "mp-4307",
"created_at": "2022-09-04T14:40:01.829352Z",
"structure_string": "Ba6 Ir6 O18\n1.0\n5.010790 2.909586 0.000000\n-5.010790 2.909586 0.000000\n0.000000 0.482537 14.616178\nBa Ir O\n6 6 18\ndirect\n0.996111 0.003889 0.750000 Ba\n0.003889 0.996111 0.250000 Ba\n0.343220 0.676542 0.904457 Ba\n0.323458 0.656780 0.595543 Ba\n0.656780 0.323458 0.095543 Ba\n0.676542 0.343220 0.404457 Ba\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.324447 0.654064 0.153255 Ir\n0.345936 0.675553 0.346745 Ir\n0.675553 0.345936 0.846745 Ir\n0.654064 0.324447 0.653255 Ir\n0.710404 0.889914 0.406794 O\n0.110086 0.289596 0.093206 O\n0.289596 0.110086 0.593206 O\n0.889914 0.710404 0.906794 O\n0.099590 0.797766 0.092435 O\n0.202234 0.900410 0.407565 O\n0.900410 0.202234 0.907565 O\n0.797766 0.099590 0.592435 O\n0.186576 0.379472 0.447109 O\n0.620528 0.813424 0.052891 O\n0.813424 0.620528 0.552891 O\n0.379472 0.186576 0.947109 O\n0.514744 0.485256 0.750000 O\n0.485256 0.514744 0.250000 O\n0.955999 0.486734 0.741616 O\n0.513266 0.044001 0.758384 O\n0.044001 0.513266 0.258384 O\n0.486734 0.955999 0.241616 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 8.826014378938,
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"volume": 426.1880020632002,
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"formula_full": "Ba6 Ir6 O18",
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},
{
"id": "mp-570545",
"created_at": "2022-09-04T14:40:09.577780Z",
"structure_string": "Cs2 Zn1 Fe1 C6 N6\n1.0\n0.000000 5.226134 5.226134\n5.226134 0.000000 5.226134\n5.226134 5.226134 0.000000\nCs Zn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.819782 0.180218 0.819782 C\n0.180218 0.819782 0.819782 C\n0.180218 0.819782 0.180218 C\n0.180218 0.180218 0.819782 C\n0.819782 0.180218 0.180218 C\n0.819782 0.819782 0.180218 C\n0.706832 0.293168 0.293168 N\n0.706832 0.706832 0.293168 N\n0.293168 0.293168 0.706832 N\n0.706832 0.293168 0.706832 N\n0.293168 0.706832 0.293168 N\n0.293168 0.706832 0.706832 N\n",
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"elements": [
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"Fe",
"C",
"N"
],
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"volume": 285.4773250201372,
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"formula_full": "Cs2 Zn1 Fe1 C6 N6",
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{
"id": "mp-21662",
"created_at": "2022-09-04T14:40:18.035782Z",
"structure_string": "Ti12 Fe12 Si24\n1.0\n7.579203 0.000000 0.000000\n0.000000 8.575498 0.000000\n0.000000 0.000000 9.530448\nTi Fe Si\n12 12 24\ndirect\n0.000000 0.167474 0.820286 Ti\n0.238435 0.173945 0.548537 Ti\n0.761565 0.326055 0.048537 Ti\n0.761565 0.673945 0.951463 Ti\n0.761565 0.173945 0.548537 Ti\n0.761565 0.826055 0.451463 Ti\n0.238435 0.673945 0.951463 Ti\n0.238435 0.326055 0.048537 Ti\n0.000000 0.332526 0.320286 Ti\n0.000000 0.667474 0.679714 Ti\n0.000000 0.832526 0.179714 Ti\n0.238435 0.826055 0.451463 Ti\n0.248746 0.089838 0.257347 Fe\n0.248746 0.589838 0.242653 Fe\n0.248746 0.410162 0.757347 Fe\n0.751254 0.089838 0.257347 Fe\n0.751254 0.910162 0.742653 Fe\n0.751254 0.410162 0.757347 Fe\n0.751254 0.589838 0.242653 Fe\n0.248746 0.910162 0.742653 Fe\n0.244065 0.000000 0.000000 Fe\n0.755935 0.500000 0.500000 Fe\n0.755935 0.000000 0.000000 Fe\n0.244065 0.500000 0.500000 Fe\n0.500000 0.039544 0.377959 Si\n0.000000 0.461371 0.880210 Si\n0.000000 0.538629 0.119790 Si\n0.000000 0.961371 0.619790 Si\n0.000000 0.038629 0.380210 Si\n0.000000 0.374206 0.604098 Si\n0.000000 0.625794 0.395902 Si\n0.000000 0.874206 0.895902 Si\n0.500000 0.378070 0.598396 Si\n0.500000 0.621930 0.401604 Si\n0.500000 0.878070 0.901604 Si\n0.500000 0.121930 0.098396 Si\n0.500000 0.460456 0.877959 Si\n0.500000 0.539544 0.122041 Si\n0.500000 0.960456 0.622041 Si\n0.000000 0.125794 0.104098 Si\n0.344602 0.338520 0.318675 Si\n0.655398 0.838520 0.181325 Si\n0.344602 0.838520 0.181325 Si\n0.655398 0.161480 0.818675 Si\n0.655398 0.661480 0.681325 Si\n0.655398 0.338520 0.318675 Si\n0.344602 0.161480 0.818675 Si\n0.344602 0.661480 0.681325 Si\n",
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{
"id": "mp-1173348",
"created_at": "2022-09-04T14:40:25.105225Z",
"structure_string": "Sb26 O53\n1.0\n4.494112 -0.113674 -2.148969\n-0.537382 5.364855 -1.332327\n1.458228 1.569258 44.527349\nSb O\n26 53\ndirect\n0.254784 0.707955 0.869283 Sb\n0.592781 0.415275 0.938543 Sb\n0.233944 0.738144 0.722096 Sb\n0.529702 0.471866 0.795730 Sb\n0.834374 0.195154 0.869224 Sb\n0.072223 0.920653 0.946693 Sb\n0.219503 0.750004 0.573237 Sb\n0.512280 0.489857 0.646554 Sb\n0.808521 0.231692 0.720001 Sb\n0.029592 0.972513 0.795154 Sb\n0.207653 0.754129 0.423988 Sb\n0.499569 0.497358 0.497293 Sb\n0.792285 0.241079 0.570584 Sb\n0.012673 0.989966 0.646547 Sb\n0.189281 0.751724 0.275332 Sb\n0.486941 0.499724 0.348169 Sb\n0.779905 0.244961 0.421298 Sb\n0.000047 0.997337 0.497297 Sb\n0.453385 0.513271 0.199007 Sb\n0.757501 0.252243 0.272011 Sb\n0.986696 0.999744 0.348037 Sb\n0.599205 0.630860 0.084862 Sb\n0.741835 0.249260 0.139854 Sb\n0.983975 0.993351 0.200457 Sb\n0.806495 0.458522 0.014342 Sb\n0.951125 0.027501 0.060271 Sb\n0.097489 0.934991 0.899949 O\n0.416050 0.324332 0.967357 O\n0.218536 0.430937 0.899554 O\n0.022160 0.943134 0.748547 O\n0.294259 0.289693 0.813068 O\n0.205773 0.446012 0.749017 O\n0.730232 0.107862 0.924347 O\n0.390419 0.791355 0.812985 O\n0.904518 0.593945 0.980919 O\n0.744569 0.625130 0.917321 O\n0.011382 0.957811 0.599958 O\n0.968693 0.135942 0.998677 O\n0.291052 0.300787 0.664833 O\n0.186324 0.460013 0.600084 O\n0.669982 0.155150 0.777965 O\n0.364773 0.801264 0.664737 O\n0.848026 0.499462 0.842948 O\n0.763179 0.656229 0.778228 O\n0.999690 0.963023 0.450712 O\n0.046216 0.003616 0.842383 O\n0.279705 0.307278 0.515567 O\n0.173799 0.464962 0.450802 O\n0.660287 0.178081 0.628671 O\n0.350982 0.808319 0.515459 O\n0.840266 0.519282 0.693099 O\n0.734930 0.679426 0.628554 O\n0.982573 0.963349 0.301486 O\n0.014489 0.020969 0.693240 O\n0.267913 0.308802 0.366354 O\n0.159304 0.467183 0.301697 O\n0.649294 0.186520 0.479404 O\n0.337147 0.810019 0.366271 O\n0.826347 0.529589 0.543957 O\n0.721091 0.687656 0.479300 O\n0.975295 0.972977 0.155686 O\n0.001090 0.031674 0.544089 O\n0.268659 0.307142 0.219296 O\n0.110521 0.459779 0.154455 O\n0.636546 0.189519 0.330343 O\n0.335598 0.819085 0.220372 O\n0.814762 0.533279 0.394708 O\n0.705778 0.690366 0.329916 O\n0.150464 0.050108 0.028679 O\n0.988108 0.034816 0.394789 O\n0.172555 0.614621 0.054804 O\n0.628809 0.213717 0.178400 O\n0.796464 0.528552 0.245059 O\n0.708214 0.690872 0.184711 O\n0.967255 0.043381 0.245742 O\n0.674020 0.273449 0.039288 O\n0.484958 0.474709 0.116394 O\n0.631148 0.752994 0.027751 O\n0.535428 0.000386 0.097865 O\n",
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{
"id": "mp-1225929",
"created_at": "2022-09-04T14:40:33.507546Z",
"structure_string": "Cs1 Ba2 Co2 F9\n1.0\n7.375079 -3.003196 0.000000\n7.375079 3.003196 0.000000\n6.152152 0.000000 5.055888\nCs Ba Co F\n1 2 2 9\ndirect\n0.214490 0.214490 0.214490 Cs\n0.999153 0.999153 0.999153 Ba\n0.793026 0.793026 0.793026 Ba\n0.389443 0.389443 0.389443 Co\n0.605422 0.605422 0.605422 Co\n0.265626 0.771718 0.265626 F\n0.771718 0.265626 0.265626 F\n0.265626 0.265626 0.771718 F\n0.734486 0.217901 0.734486 F\n0.217901 0.734486 0.734486 F\n0.734486 0.734486 0.217901 F\n0.987615 0.510505 0.510505 F\n0.510505 0.510505 0.987615 F\n0.510505 0.987615 0.510505 F\n",
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